2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

C27H27F3N2 — CID 70683858

IUPAC2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESCC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2/c1-18(2)16-20-12-14-21(15-13-20)19(3)26-31-24-10-6-7-11-25(24)32(26)17-22-8-4-5-9-23(22)27(28,29)30/h4-15,18-19H,16-17H2,1-3H3
InChIKeyPGOCWLNPXOCJJW-UHFFFAOYSA-N
MW436.52 g/mol
LogP7.45
Rot. Bonds6

About 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (PubChem CID 70683858) has the molecular formula C27H27F3N2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
PubChem CID70683858
Molecular FormulaC27H27F3N2
Molecular Weight436.52 g/mol
Exact Mass436.21
IUPAC Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESCC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2/c1-18(2)16-20-12-14-21(15-13-20)19(3)26-31-24-10-6-7-11-25(24)32(26)17-22-8-4-5-9-23(22)27(28,29)30/h4-15,18-19H,16-17H2,1-3H3
InChIKeyPGOCWLNPXOCJJW-UHFFFAOYSA-N
XLogP7.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (CID 70683858) is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The InChIKey is PGOCWLNPXOCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2/c1-18(2)16-20-12-14-21(15-13-20)19(3)26-31-24-10-6-7-11-25(24)32(26)17-22-8-4-5-9-23(22)27(28,29)30/h4-15,18-19H,16-17H2,1-3H3.
What are the key properties of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole has a molecular weight of 436.52 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 70683858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).